(2S,3R)-2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide

• ChemBase编号: 621382
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)[C@H]([C@H](O)C)N)cccn1
• Canonical SMILES: N[C@H](C(=O)NCc1cccnc1Oc1c(C)cccc1C)[C@H](O)C
• InChI: InChI=1S/C18H23N3O3/c1-11-6-4-7-12(2)16(11)24-18-14(8-5-9-20-18)10-21-17(23)15(19)13(3)22/h4-9,13,15,22H,10,19H2,1-3H3,(H,21,23)/t13-,15+/m1/s1
• InChIKey: FYSXSBBFPXHBNU-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide
• 别名: N~1~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-L-threoninamide

理论计算性质

JChem

• Acid pKa: 14.4789095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.49221337
• LogD (pH = 7.4): 1.2015519
• Log P: 1.8360754
• 摩尔折射率: 92.2711 cm^3
• 极化性: 35.85046 Å^3
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.6
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6